GENERAL INFO

Title: 000265170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.261899392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7180 -3.0410 0.1107 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8522 -91.2546 -105.9069 -11.0664 0.5311 -0.5608

JOB |

Energies

Energy Value Units
SCF Done: -728.261902057 Eh
Zero-point correction 0.224428 Eh
Thermal correction to Energy 0.238513 Eh
Thermal correction to Enthalpy 0.239457 Eh
Thermal correction to Gibbs Free Energy 0.181913 Eh
Sum of electronic and zero-point Energies -728.037474 Eh
Sum of electronic and thermal Energies -728.023389 Eh
Sum of electronic and thermal Enthalpies -728.022445 Eh
Sum of electronic and thermal Free Energies -728.079989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7248 3.0324 0.0233 5.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1693 -91.0548 -105.9298 -10.7196 -0.0875 -0.1196

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